CID 2776394

147644-11-9

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1COC2=C(C=C(C=C2)Br)OC1
InChI
InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
InChIKey
AZCHNKNSOZJHSH-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

227.97859 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 136.5
[M+Na]+ 250.967808 145.5
[M-H]- 226.971314 145.3
[M+NH4]+ 246.012413 155.4
[M+K]+ 266.941748 141.7
[M+H-H2O]+ 210.975850 138.1
[M+HCOO]- 272.976791 153.9
[M+CH3COO]- 286.992441 151.2
[M+Na-2H]- 248.953256 147.0
[M]+ 227.97804142 151.4
[M]- 227.97913858 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe